MMsINC Database Search


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MMsINC code: MMs00117320

Type: Neutral
Formula: C₁₇H₁₁N₃OS₂

SMILES:

S1c2c(N(c3c1cccc3)C(Sc1ncccn1)=O)cccc2

InChI:

InChI=1/C17H11N3OS2/c21-17(23-16-18-10-5-11-19-16)20-12-6-1-3-8-14(12)22-15-9-4-2-7-13(15)20/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.076 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -6.28519	SlogP: 4.9916	Reactive groups: 0

Topological Properties
Globularity: 0.0218142	Sterimol/B1: 2.18971	Sterimol/B2: 2.42264	Sterimol/B3: 3.71289
Sterimol/B4: 9.89944	Sterimol/L: 14.1368

Surface and Volume Properties
Accessible surface: 527.449	Positive charged surface: 300.822	Negative charged surface: 226.627	Volume: 291.875
Hydrophobic surface: 426.645	Hydrophilic surface: 100.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.